N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 733074
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-15-16(2)23-25(17(15)3)14-20(26)22-13-19(18-8-7-9-21-12-18)24-10-5-4-6-11-24/h7-9,12,19H,4-6,10-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: CSNNJNGQGKAQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.220353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6309264
• LogD (pH = 7.4): 1.0833776
• Log P: 1.5757539
• 摩尔折射率: 114.8343 cm^3
• 极化性: 39.694435 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6